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53053-51-3

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Basic Information
CAS No.: 53053-51-3
Name: METHYL 4-(METHYLTHIO)BUTYRATE
Molecular Structure:
Molecular Structure of 53053-51-3 (METHYL 4-(METHYLTHIO)BUTYRATE)
Formula: C6H12O2S
Molecular Weight: 148.226
Synonyms: Methyl 4-(methylthio)butanoate;4-(Methylthio)butyric acid methyl ester;
EINECS: 258-328-7
Density: 1.022 g/cm3
Boiling Point: 201.2 °C at 760 mmHg
Flash Point: 83.9 °C
Appearance: colorless clear liquid
Safety: 23-24/25
PSA: 51.60000
LogP: 1.30260
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Specification

The Butanoic acid,4-(methylthio)-, methyl ester, with the CAS registry number 53053-51-3, is also known as Methyl 4-(methylthio)butanoate and 4-(Methylthio)butyric acid methyl ester. Its EINECS registry number is 258-328-7. This chemical's molecular formula is C6H12O2S and molecular weight is 148.2233. What's more, both its IUPAC name and systematic name are the same which is called Methyl 4-(methylsulfanyl)butanoate.

Physical properties about Butanoic acid,4-(methylthio)-, methyl ester are: (1)ACD/LogP: 1.30; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.3; (4)ACD/LogD (pH 7.4): 1.3; (5)ACD/BCF (pH 5.5): 5.73; (6)ACD/BCF (pH 7.4): 5.73; (7)ACD/KOC (pH 5.5): 121.39; (8)ACD/KOC (pH 7.4): 121.39; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 51.6Å2; (13)Index of Refraction: 1.458; (14)Molar Refractivity: 39.61 cm3; (15)Molar Volume: 145 cm3; (16)Surface Tension: 32.4 dyne/cm; (17)Density: 1.022 g/cm3; (18)Flash Point: 83.9 °C; (19)Enthalpy of Vaporization: 43.74 kJ/mol; (20)Boiling Point: 201.2 °C at 760 mmHg; (21)Vapour Pressure: 0.311 mmHg at 25 °C.

When you are dealing with this chemical, you should be very careful. You should avoid contacting with skin and eyes. And do not breathe gas/fumes/vapour/spray.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC)CCCSC
(2) InChI: InChI=1/C6H12O2S/c1-8-6(7)4-3-5-9-2/h3-5H2,1-2H3
(3) InChIKey: HQDLZISNHUMXEA-UHFFFAOYAI